N-[(E)-but-2-enyl]-1-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methanimine

C12H17N — CID 129208631

IUPACN-[(E)-but-2-enyl]-1-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methanimine
SMILESC/C=C/C/N=C/C1=CC[C@H](C)C=C1
InChIInChI=1S/C12H17N/c1-3-4-9-13-10-12-7-5-11(2)6-8-12/h3-5,7-8,10-11H,6,9H2,1-2H3/b4-3+,13-10+/t11-/m1/s1
InChIKeyYMSOAQJGDIULQE-QIDYMFRFSA-N
MW175.27 g/mol
LogP3.16
Rot. Bonds3

About N-[(E)-but-2-enyl]-1-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methanimine

N-[(E)-but-2-enyl]-1-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methanimine (PubChem CID 129208631) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is N-[(E)-but-2-enyl]-1-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methanimine.

Molecular Properties

Compound NameN-[(E)-but-2-enyl]-1-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methanimine
PubChem CID129208631
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC NameN-[(E)-but-2-enyl]-1-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methanimine
SMILESC/C=C/C/N=C/C1=CC[C@H](C)C=C1
InChIInChI=1S/C12H17N/c1-3-4-9-13-10-12-7-5-11(2)6-8-12/h3-5,7-8,10-11H,6,9H2,1-2H3/b4-3+,13-10+/t11-/m1/s1
InChIKeyYMSOAQJGDIULQE-QIDYMFRFSA-N
XLogP3.16
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-2-enyl]-1-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methanimine?
The IUPAC name of N-[(E)-but-2-enyl]-1-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methanimine (CID 129208631) is N-[(E)-but-2-enyl]-1-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methanimine.
What is the SMILES notation for N-[(E)-but-2-enyl]-1-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methanimine?
The canonical SMILES for N-[(E)-but-2-enyl]-1-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methanimine is C/C=C/C/N=C/C1=CC[C@H](C)C=C1.
What is the InChIKey of N-[(E)-but-2-enyl]-1-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methanimine?
The InChIKey is YMSOAQJGDIULQE-QIDYMFRFSA-N. The full InChI is InChI=1S/C12H17N/c1-3-4-9-13-10-12-7-5-11(2)6-8-12/h3-5,7-8,10-11H,6,9H2,1-2H3/b4-3+,13-10+/t11-/m1/s1.
What are the key properties of N-[(E)-but-2-enyl]-1-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methanimine?
N-[(E)-but-2-enyl]-1-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methanimine has a molecular weight of 175.27 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-enyl]-1-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methanimine is sourced from PubChem (CID 129208631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).